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CHEBI:218447 - Merocyclophane D

ChEBI IDCHEBI:218447
ChEBI NameMerocyclophane D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H56O6
Net Charge0
Average Mass584.838
Monoisotopic Mass584.40769
SMILESC[C@@H]1CCCCC[C@H](CCCCO)c2c(O)cc(cc2O)[C@H](C)CCCCC[C@H](CCCCO)c2c(O)cc1cc2O
InChIInChI=1S/C36H56O6/c1-25-13-5-3-7-15-28(18-10-12-20-38)36-33(41)23-30(24-34(36)42)26(2)14-6-4-8-16-27(17-9-11-19-37)35-31(39)21-29(25)22-32(35)40/h21-28,37-42H,3-20H2,1-2H3/t25-,26-,27-,28-/m1/s1
InChIKeyCGYZQENMSDXRIW-BIYDSLDMSA-N
Species of MetaboliteComponentSourceComments
Nostocspecies (ncbitaxon:1180) - PubMed (28252962)
ChEBI Ontology
Outgoing Relation(s)
Merocyclophane D (CHEBI:218447) is a phenols (CHEBI:33853)
IUPAC Name 
(2R,8R,13R,19R)-8,19-bis(4-hydroxybutyl)-2,13-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol
Manual XrefsDatabases
78442799ChemSpider